[(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate

C26H30N2O5 — CID 127041942

IUPAC[(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate
SMILESCOc1ccccc1/C=C/C(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C26H30N2O5/c1-32-23-15-9-8-10-19(23)16-17-24(29)28-22(25(30)27-21-13-6-3-7-14-21)18-33-26(31)20-11-4-2-5-12-20/h2,4-5,8-12,15-17,21-22H,3,6-7,13-14,18H2,1H3,(H,27,30)(H,28,29)/b17-16+/t22-/m0/s1
InChIKeyKGJFGEGYVWUAGV-QWYDYZLZSA-N
MW450.54 g/mol
LogP3.50
Rot. Bonds9

About [(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate

[(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate (PubChem CID 127041942) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is [(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate
PubChem CID127041942
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name[(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate
SMILESCOc1ccccc1/C=C/C(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C26H30N2O5/c1-32-23-15-9-8-10-19(23)16-17-24(29)28-22(25(30)27-21-13-6-3-7-14-21)18-33-26(31)20-11-4-2-5-12-20/h2,4-5,8-12,15-17,21-22H,3,6-7,13-14,18H2,1H3,(H,27,30)(H,28,29)/b17-16+/t22-/m0/s1
InChIKeyKGJFGEGYVWUAGV-QWYDYZLZSA-N
XLogP3.50
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate?
The IUPAC name of [(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate (CID 127041942) is [(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate.
What is the SMILES notation for [(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate?
The canonical SMILES for [(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate is COc1ccccc1/C=C/C(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate?
The InChIKey is KGJFGEGYVWUAGV-QWYDYZLZSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-32-23-15-9-8-10-19(23)16-17-24(29)28-22(25(30)27-21-13-6-3-7-14-21)18-33-26(31)20-11-4-2-5-12-20/h2,4-5,8-12,15-17,21-22H,3,6-7,13-14,18H2,1H3,(H,27,30)(H,28,29)/b17-16+/t22-/m0/s1.
What are the key properties of [(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate?
[(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate has a molecular weight of 450.54 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(cyclohexylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] benzoate is sourced from PubChem (CID 127041942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).